Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2009-07-25 00:04:45 UTC |
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Update Date | 2022-03-07 02:51:27 UTC |
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HMDB ID | HMDB0012654 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2beta-Hydroxytestosterone |
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Description | 2beta-Hydroxytestosterone belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. Based on a literature review a significant number of articles have been published on 2beta-Hydroxytestosterone. |
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Structure | C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12?,13?,14?,16-,17-,18-,19-/m0/s1 |
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Synonyms | Value | Source |
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(2beta,17beta)-2,17-Dihydroxyandrost-4-en-3-one | ChEBI | (2b,17b)-2,17-Dihydroxyandrost-4-en-3-one | Generator | (2Β,17β)-2,17-dihydroxyandrost-4-en-3-one | Generator | 2b-Hydroxytestosterone | Generator | 2Β-hydroxytestosterone | Generator | 2beta,17beta-Dihydroxyandrost-4-en-3-one | HMDB |
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Chemical Formula | C19H28O3 |
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Average Molecular Weight | 304.4238 |
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Monoisotopic Molecular Weight | 304.203844762 |
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IUPAC Name | (2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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Traditional Name | (2R,4S,14S,15S)-4,14-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one |
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CAS Registry Number | 10390-14-4 |
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SMILES | C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@]34C)C1CC[C@@H]2O |
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InChI Identifier | InChI=1S/C19H28O3/c1-18-8-7-14-12(13(18)5-6-17(18)22)4-3-11-9-15(20)16(21)10-19(11,14)2/h9,12-14,16-17,21-22H,3-8,10H2,1-2H3/t12?,13?,14?,16-,17-,18-,19-/m0/s1 |
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InChI Key | ZOIPFFUVGMVQGE-MYLKINFHSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as androgens and derivatives. These are 3-hydroxylated C19 steroid hormones. They are known to favor the development of masculine characteristics. They also show profound effects on scalp and body hair in humans. |
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Kingdom | Organic compounds |
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Super Class | Lipids and lipid-like molecules |
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Class | Steroids and steroid derivatives |
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Sub Class | Androstane steroids |
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Direct Parent | Androgens and derivatives |
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Alternative Parents | |
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Substituents | - Androgen-skeleton
- 3-oxo-delta-4-steroid
- 3-oxosteroid
- 17-hydroxysteroid
- Oxosteroid
- 2-hydroxysteroid
- Hydroxysteroid
- Delta-4-steroid
- Cyclohexenone
- Cyclic alcohol
- Cyclic ketone
- Secondary alcohol
- Ketone
- Organic oxygen compound
- Carbonyl group
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Alcohol
- Aliphatic homopolycyclic compound
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Molecular Framework | Aliphatic homopolycyclic compounds |
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External Descriptors | Not Available |
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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | |
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Role | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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2beta-Hydroxytestosterone,1TMS,isomer #1 | C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O | 2888.2 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,1TMS,isomer #2 | C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 2870.4 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,1TMS,isomer #3 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O)C[C@@]43C)C1CC[C@@H]2O | 2835.5 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TMS,isomer #1 | C[C@]12CCC3C(CCC4=CC(=O)[C@@H](O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 2934.7 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TMS,isomer #2 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O | 2897.5 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TMS,isomer #3 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 2878.9 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TMS,isomer #1 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 2902.2 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TMS,isomer #1 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 2825.0 | Standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TMS,isomer #1 | C[C@]12CCC3C(CCC4=CC(O[Si](C)(C)C)=C(O[Si](C)(C)C)C[C@@]43C)C1CC[C@@H]2O[Si](C)(C)C | 3108.6 | Standard polar | 33892256 | 2beta-Hydroxytestosterone,1TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(=CC1=O)CCC1C3CC[C@H](O)[C@@]3(C)CCC12 | 3131.6 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,1TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)O[C@H]1CCC2C3CCC4=CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@@]21C | 3124.4 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,1TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)CCC12 | 3107.7 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)O[C@H]1C[C@@]2(C)C(=CC1=O)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12 | 3395.6 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TBDMS,isomer #2 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O)[C@@]3(C)CCC12 | 3383.5 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,2TBDMS,isomer #3 | CC(C)(C)[Si](C)(C)OC1=C(O)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12 | 3389.8 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12 | 3597.3 | Semi standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12 | 3463.0 | Standard non polar | 33892256 | 2beta-Hydroxytestosterone,3TBDMS,isomer #1 | CC(C)(C)[Si](C)(C)OC1=C(O[Si](C)(C)C(C)(C)C)C[C@@]2(C)C(=C1)CCC1C3CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CCC12 | 3427.3 | Standard polar | 33892256 |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive | splash10-06tr-0090000000-93feb7910c1e396c092b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone GC-MS (2 TMS) - 70eV, Positive | splash10-001i-2126900000-cf47d15811074f7c973b | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2beta-Hydroxytestosterone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Positive-QTOF | splash10-052r-0095000000-7d623030e842523cafc7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Positive-QTOF | splash10-052r-0291000000-b29cac7b690c6c33cf51 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Positive-QTOF | splash10-014i-2690000000-bd1b114b7ff896193681 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Negative-QTOF | splash10-0udi-0029000000-700ebc21b92a71a64c72 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Negative-QTOF | splash10-0udi-0069000000-be673318728b32ca2103 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Negative-QTOF | splash10-059i-0090000000-07a70e8a129d627cfc4b | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Negative-QTOF | splash10-0udi-0009000000-93986d59045cc7fce551 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Negative-QTOF | splash10-0udi-0019000000-54ea199666a97e3bd8fd | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Negative-QTOF | splash10-0udi-0198000000-23a4ea48af58336ac690 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 10V, Positive-QTOF | splash10-0a4r-0098000000-365145127852ced52ca3 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 20V, Positive-QTOF | splash10-00n0-0690000000-ba69b477f93c00c7a0fe | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2beta-Hydroxytestosterone 40V, Positive-QTOF | splash10-00ov-2910000000-f31ad1555ee7e868b72d | 2021-09-24 | Wishart Lab | View Spectrum |
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